[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

C21H28F3N7O3 — CID 154541662

IUPAC[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21
InChIInChI=1S/C21H28F3N7O3/c1-5-8-10-31-15-16(26-19(28(4)17(15)32)29(6-2)7-3)27-20(31)30-11-9-14(13(25)12-30)34-18(33)21(22,23)24/h13-14H,6-7,9-12,25H2,1-4H3
InChIKeyCKOLZVVHFKJWNE-UHFFFAOYSA-N
MW483.50 g/mol
LogP1.01
Rot. Bonds6

About [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 154541662) has the molecular formula C21H28F3N7O3 and a molecular weight of 483.50 g/mol. Its IUPAC name is [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID154541662
Molecular FormulaC21H28F3N7O3
Molecular Weight483.50 g/mol
Exact Mass483.22
IUPAC Name[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21
InChIInChI=1S/C21H28F3N7O3/c1-5-8-10-31-15-16(26-19(28(4)17(15)32)29(6-2)7-3)27-20(31)30-11-9-14(13(25)12-30)34-18(33)21(22,23)24/h13-14H,6-7,9-12,25H2,1-4H3
InChIKeyCKOLZVVHFKJWNE-UHFFFAOYSA-N
XLogP1.01
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 142878059
2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 160907586
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
[4-[7-but-2-ynyl-1-methyl-3-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]piperazin-2-yl] 2,2,2-trifluoroacetate
CID 162549158
[2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)methylamino]acetyl] 2,2,2-trifluoroacetate
CID 57472535
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
CID 87803029
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
[2-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethylamino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 57472659
[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
CID 150830367
7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 23070681
methyl 2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 23070906

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 154541662) is [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2nc(N(CC)CC)n(C)c(=O)c21.
What is the InChIKey of [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is CKOLZVVHFKJWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O3/c1-5-8-10-31-15-16(26-19(28(4)17(15)32)29(6-2)7-3)27-20(31)30-11-9-14(13(25)12-30)34-18(33)21(22,23)24/h13-14H,6-7,9-12,25H2,1-4H3.
What are the key properties of [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?
[3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 483.50 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-[7-but-2-ynyl-2-(diethylamino)-1-methyl-6-oxopurin-8-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154541662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).